ID: ALA1405895
Chembl Id: CHEMBL1405895
PubChem CID: 3108928
Max Phase: Preclinical
Molecular Formula: C16H15N5O
Molecular Weight: 293.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(N)cc1
Standard InChI: InChI=1S/C16H15N5O/c1-11-15(19-18-13-9-7-12(17)8-10-13)16(22)21(20-11)14-5-3-2-4-6-14/h2-10,15H,17H2,1H3
Standard InChI Key: KCOBQGBIGCVBCR-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 293.33 | Molecular Weight (Monoisotopic): 293.1277 | AlogP: 3.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.93 | CX Basic pKa: 3.06 | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.98 |
| 1. PubChem BioAssay data set, |
Source(1):
